Criegee intermediate inside fullerene cage: Evidence for size-dependent reactivity

Manoj Kumar, Jie Zhong, Xiao Cheng Zeng, Joseph S. Francisco

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


In the theoretical calculations reported here, we show that the hydration of the Criegee intermediate within the sub-nanospace of fullerene cages occurs differently in different fullerenes, thereby providing evidence for the size-dependent reactivity inside these exotic carbon cages. Upon C70 or C84 encapsulation, the Criegee hydration occurs instantaneously without any activation barrier, whereas inside the C120 cage, the hydration involves a small barrier of 4.4 kcal/mol. Our Born-Oppenheimer molecular dynamics simulations suggest that the Criegee intermediate and the product of its hydration, α-hydroxy methyl hydroperoxide, remain dynamically stable over 20 ps time scale at the 300 K, implying that fullerene cages provide a robust framework for reactivity.

Original languageEnglish (US)
Article number244301
JournalJournal of Chemical Physics
Issue number24
StatePublished - Jun 28 2018

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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